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21409-35-8 molecular structure
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bis(1-octylguanidine); sulfuric acid

ChemBase ID: 145723
Molecular Formular: C18H44N6O4S
Molecular Mass: 440.64476
Monoisotopic Mass: 440.31447492
SMILES and InChIs

SMILES:
CCCCCCCCNC(=N)N.CCCCCCCCNC(=N)N.OS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)O.CCCCCCCCNC(=N)N.CCCCCCCCNC(=N)N
InChI:
InChI=1S/2C9H21N3.H2O4S/c2*1-2-3-4-5-6-7-8-12-9(10)11;1-5(2,3)4/h2*2-8H2,1H3,(H4,10,11,12);(H2,1,2,3,4)
InChIKey:
DTTVLDRWEFQROK-UHFFFAOYSA-N

Cite this record

CBID:145723 http://www.chembase.cn/molecule-145723.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(1-octylguanidine); sulfuric acid
IUPAC Traditional name
bis(1-octylguanidine); sulfuric acid
Synonyms
1-Octylguanidine hemisulfate
1-辛基胍半硫酸盐
CAS Number
21409-35-8
MDL Number
MFCD00134576
PubChem SID
24863878
162239926
PubChem CID
71311183

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
382213 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311183 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.27249837  LogD (pH = 7.4) -0.2711848 
Log P 2.142944  Molar Refractivity 62.911 cm3
Polarizability 20.30624 Å3 Polar Surface Area 61.9 Å2
Rotatable Bonds 14  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
MF5500000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3(CH2)7NHC(=NH)NH2 · 1/2H2SO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 382213 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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